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PUBCHEM-ZINC02949938

 MMsINC code: MMs02965263
Type: Neutral
Formula: C22H16N2O9
SMILES:   O(c1cc(C(O)=O)c(cc1)C(O)=O)c1cc(NC(=O)COc2cc([N+](=O)[O-])cc
c2)ccc1
InChI:   InChI=1/C22H16N2O9/c25-20(12-32-15-5-2-4-14(10-15)24(30)31)23-13-3-1-6-16(9-13)33-17-7-8-18(21(26)27)19(11-17)22(28)29/h1-11H,12H2,(H,23,25)(H,26,27)(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.375 g/mol  logS: -5.94343  SlogP: 3.801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049952  Sterimol/B1: 2.51622  Sterimol/B2: 3.99083  Sterimol/B3: 4.3768
  Sterimol/B4: 10.2089  Sterimol/L: 20.4941 
 
 Surface and Volume Properties
  Accessible surface: 718.128  Positive charged surface: 368.243  Negative charged surface: 349.886  Volume: 381.375
  Hydrophobic surface: 410.371  Hydrophilic surface: 307.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02965264
PUBCHEM-ZINC02949938